propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C21H25FN6O4S — CID 25122525

IUPACpropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C21H25FN6O4S/c1-13(2)32-21(29)27-8-6-14(7-9-27)28-20-16(11-25-28)19(23-12-24-20)26-18-5-4-15(10-17(18)22)33(3,30)31/h4-5,10-14H,6-9H2,1-3H3,(H,23,24,26)
InChIKeyHPDAYTVEKHPCRS-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.29
Rot. Bonds5

About propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 25122525) has the molecular formula C21H25FN6O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID25122525
Molecular FormulaC21H25FN6O4S
Molecular Weight476.53 g/mol
Exact Mass476.16
IUPAC Namepropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C21H25FN6O4S/c1-13(2)32-21(29)27-8-6-14(7-9-27)28-20-16(11-25-28)19(23-12-24-20)26-18-5-4-15(10-17(18)22)33(3,30)31/h4-5,10-14H,6-9H2,1-3H3,(H,23,24,26)
InChIKeyHPDAYTVEKHPCRS-UHFFFAOYSA-N
XLogP3.29
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 25122525) is propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is HPDAYTVEKHPCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4S/c1-13(2)32-21(29)27-8-6-14(7-9-27)28-20-16(11-25-28)19(23-12-24-20)26-18-5-4-15(10-17(18)22)33(3,30)31/h4-5,10-14H,6-9H2,1-3H3,(H,23,24,26).
What are the key properties of propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25122525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).